CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106499_s0 (6859)

Formula C₂₃H₂₃N₃O₄S

MW 437.51

InChIKey HUOOILUGIKJXKL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 4.4046

PSA 111.14

MR 123.901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.72092

PM7_Total_Energy_ev -5050.29335

PM7_Electronic_Energy_ev -43343.04122

PM7_Dipole_Debye 5.1242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -1.737

PM7_COSMO_Area_square_ang 423.28

PM7_COSMO_Volue_cubic_ang 503.19

PM7_Electron_Affinity_ev 1.737

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 6.585

PM7_Global_Hardness_ev 3.2925

PM7_Global_Softness_ev 0.30372057706909644

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -0.823125

PM7_Electrophilicity_ev 3.8414381548974945

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-[(2~{S})-2,3-dihydroxypropyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(CC(CO)O)S(=O)(=O)C

Canonical_SMILES OC[C@H](CN(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)O

InChI 1/C23H23N3O4S/c1-31(29,30)26(14-18(28)15-27)17-12-10-16(11-13-17)24-23-19-6-2-4-8-21(19)25-22-9-5-3-7-20(22)23/h2-13,18,27-28H,14-15H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N3O4S/c1-31(29,30)26(14-18(28)15-27)17-12-10-16(11-13-17)24-23-19-6-2-4-8-21(19)25-22-9-5-3-7-20(22)23/h2-13,18,27-28H,14-15H2,1H3,(H,24,25)/t18-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,21,22,17,18,23,13,14,15,16,19,25,24,26,29,30,27,28,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)(29,30)/F:m/E:m/CRV:31.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s21s22;s15d16;s17s19;s18s21;;;s22;s23;s20s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s25;s29;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;9.096,4.0293,0;7.3586,6.0246,0;7.3533,8.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;7.731,3.6596,0;8.7263,5.3943,0;7.3506,9.0246,0;6.356,7.022,0;8.2287,4.527,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;7.8586,6.026,0;6.8586,6.0233,0;6.8533,8.0233,0;7.8533,8.026,0;7.8559,7.026,0;2.1628,2.5055,0;6.9169,9.2735,0;6.1071,6.5883,0;

Duplicates CHEMBL106499_s0;CHEMBL3277403_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106499_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106499_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106499_s0.sdf

Formula	C₂₃H₂₃N₃O₄S
MW	437.51
InChIKey	HUOOILUGIKJXKL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	4.4046
PSA	111.14
MR	123.901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.72092
PM7_Total_Energy_ev	-5050.29335
PM7_Electronic_Energy_ev	-43343.04122
PM7_Dipole_Debye	5.1242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-1.737
PM7_COSMO_Area_square_ang	423.28
PM7_COSMO_Volue_cubic_ang	503.19
PM7_Electron_Affinity_ev	1.737
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	6.585
PM7_Global_Hardness_ev	3.2925
PM7_Global_Softness_ev	0.30372057706909644
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-0.823125
PM7_Electrophilicity_ev	3.8414381548974945
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-[(2~{S})-2,3-dihydroxypropyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(CC(CO)O)S(=O)(=O)C
Canonical_SMILES	OC[C@H](CN(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)O
InChI	1/C23H23N3O4S/c1-31(29,30)26(14-18(28)15-27)17-12-10-16(11-13-17)24-23-19-6-2-4-8-21(19)25-22-9-5-3-7-20(22)23/h2-13,18,27-28H,14-15H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N3O4S/c1-31(29,30)26(14-18(28)15-27)17-12-10-16(11-13-17)24-23-19-6-2-4-8-21(19)25-22-9-5-3-7-20(22)23/h2-13,18,27-28H,14-15H2,1H3,(H,24,25)/t18-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,21,22,17,18,23,13,14,15,16,19,25,24,26,29,30,27,28,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)(29,30)/F:m/E:m/CRV:31.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s21s22;s15d16;s17s19;s18s21;;;s22;s23;s20s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s25;s29;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;9.096,4.0293,0;7.3586,6.0246,0;7.3533,8.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;7.731,3.6596,0;8.7263,5.3943,0;7.3506,9.0246,0;6.356,7.022,0;8.2287,4.527,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;7.8586,6.026,0;6.8586,6.0233,0;6.8533,8.0233,0;7.8533,8.026,0;7.8559,7.026,0;2.1628,2.5055,0;6.9169,9.2735,0;6.1071,6.5883,0;
Duplicates	CHEMBL106499_s0;CHEMBL3277403_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106499_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106499_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106499_s0.sdf